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software:topical:physics [2019/10/17 21:11]
software:topical:physics [2020/04/09 12:23] (current)
ntretyak [Selected Programs]
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-====== Physical Simulation Software ======+====== Physical ​and Chemical ​Simulation Software ====== 
 +=====Installed Software===== 
 +The software for physical and chemical simulations is available on Mogon I and II in the ''​chem''​ and ''​phys''​ categories. 
 +To list the available tools, you can type: 
 +<code bash> 
 +module av chem/  
 +<code bash> 
 +module av phys/  
 +=====Selected Programs===== 
 +A list of selected programs includes:
   * [[software:​CP2K|CP2K]]   * [[software:​CP2K|CP2K]]
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   * [[software:​topical:​physics:​orca|ORCA]]   * [[software:​topical:​physics:​orca|ORCA]]
   * [[software:​eulag|Simulations using EULAG]]   * [[software:​eulag|Simulations using EULAG]]
 +  * Gaussian
 +  * [[https://​​|PLUMED]]
 +  * PySCF
 +  * [[http://​​|ESPResSo++]]
 +===== What Else? =====
 +This wiki does not cover your topic / favorite software? Please let us know.
 +  - We can install [[https://​​high-performance-computing/​service-angebot/​softwareinstallation/​|your software]], which frequently is better than to install software yourself((With the exception of abandonware,​ crappy software, scripts which can be installed with ''​pip'',​ ''​cran'',​ etc..)), because:
 +    * we install software in an optimized fashion
 +    * if installed as a module, we made the commitment to support the software, if there are issues with the module, the batch system or I/O((but, of course, not with respect to bugs within the software))
 +  - Writing wrapper scripts for otherwise non-performant applications can take time. We still encourage to approach us and ask us, before being stuck in a project.
 ====== Atlas ====== ====== Atlas ======
  • software/topical/physics.1571339471.txt.gz
  • Last modified: 2019/10/17 21:11
  • by meesters